CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192319_s0_p7 (105954)

Formula C₄₁H₇₂NO₇P

MW 722

InChIKey LHPRKWVAIRUBBR-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 38

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.61

logP 10.8169

PSA 128.74

MR 214.687

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.40568

PM7_Total_Energy_ev -8438.61138

PM7_Electronic_Energy_ev -113282.43944

PM7_Dipole_Debye 11.55962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 675.28

PM7_COSMO_Volue_cubic_ang 1018.34

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.1032957220461745

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H

InChI_3D 1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b8-6-,14-12-,15-13-,20-18-,26-24-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,48,49,47,50/E:(44,45)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s33;s34s35;;s37;;;s39s40;s37;d13;;;s12s39;s13s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-2.5,4.3301,0;-3.0359,21.5263,0;-3.9019,21.0263,0;-3.9019,12.0263,0;-4.7679,11.5263,0;-5,8.6603,0;-2,-3.4641,0;-3.0359,27.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3,5.1962,0;-3.0359,22.5263,0;-3.9019,20.0263,0;-3.9019,13.0263,0;-4.5,7.7942,0;-3.0359,26.5263,0;-3.5,6.0622,0;-3.0359,23.5263,0;-3.9019,19.0263,0;-3.9019,14.0263,0;-4,6.9282,0;-3.0359,25.5263,0;-3.0359,24.5263,0;-3.9019,18.0263,0;-3.9019,15.0263,0;-3.9019,17.0263,0;-3.9019,16.0263,0;-11.6962,6.5263,0;-10.8301,7.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-12.5622,6.0263,0;-4.5,9.5263,0;-8.5981,7.1603,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-9.9641,7.5263,0;-8.2321,8.5263,0;-9.0981,8.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.5,3.4641,0;.25,-3.8971,0;-2,4.3301,0;-2.6029,21.2763,0;-4.3349,21.2763,0;-3.4689,11.7763,0;-5.201,11.7763,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-3.5359,27.5263,0;-2.5359,27.5263,0;-3.0359,28.0263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.5359,22.5263,0;-2.5359,22.5263,0;-3.4019,20.0263,0;-4.4019,20.0263,0;-4.4019,13.0263,0;-3.4019,13.0263,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.5359,26.5263,0;-3.5359,26.5263,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.5359,23.5263,0;-2.5359,23.5263,0;-3.4019,19.0263,0;-4.4019,19.0263,0;-4.4019,14.0263,0;-3.4019,14.0263,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.5359,25.5263,0;-3.5359,25.5263,0;-3.5359,24.5263,0;-2.5359,24.5263,0;-3.4019,18.0263,0;-4.4019,18.0263,0;-4.4019,15.0263,0;-3.4019,15.0263,0;-3.4019,17.0263,0;-4.4019,17.0263,0;-4.4019,16.0263,0;-3.4019,16.0263,0;-11.4462,6.0933,0;-11.9462,6.9593,0;-11.0801,7.4593,0;-10.5801,6.5933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-12.9952,5.7763,0;

Duplicates ChEBI192319_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.sdf

Formula	C₄₁H₇₂NO₇P
MW	722
InChIKey	LHPRKWVAIRUBBR-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	38
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.61
logP	10.8169
PSA	128.74
MR	214.687
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.40568
PM7_Total_Energy_ev	-8438.61138
PM7_Electronic_Energy_ev	-113282.43944
PM7_Dipole_Debye	11.55962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	675.28
PM7_COSMO_Volue_cubic_ang	1018.34
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.1032957220461745
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H
InChI_3D	1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b8-6-,14-12-,15-13-,20-18-,26-24-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,48,49,47,50/E:(44,45)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s33;s34s35;;s37;;;s39s40;s37;d13;;;s12s39;s13s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-2.5,4.3301,0;-3.0359,21.5263,0;-3.9019,21.0263,0;-3.9019,12.0263,0;-4.7679,11.5263,0;-5,8.6603,0;-2,-3.4641,0;-3.0359,27.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3,5.1962,0;-3.0359,22.5263,0;-3.9019,20.0263,0;-3.9019,13.0263,0;-4.5,7.7942,0;-3.0359,26.5263,0;-3.5,6.0622,0;-3.0359,23.5263,0;-3.9019,19.0263,0;-3.9019,14.0263,0;-4,6.9282,0;-3.0359,25.5263,0;-3.0359,24.5263,0;-3.9019,18.0263,0;-3.9019,15.0263,0;-3.9019,17.0263,0;-3.9019,16.0263,0;-11.6962,6.5263,0;-10.8301,7.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-12.5622,6.0263,0;-4.5,9.5263,0;-8.5981,7.1603,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-9.9641,7.5263,0;-8.2321,8.5263,0;-9.0981,8.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.5,3.4641,0;.25,-3.8971,0;-2,4.3301,0;-2.6029,21.2763,0;-4.3349,21.2763,0;-3.4689,11.7763,0;-5.201,11.7763,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-3.5359,27.5263,0;-2.5359,27.5263,0;-3.0359,28.0263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.5359,22.5263,0;-2.5359,22.5263,0;-3.4019,20.0263,0;-4.4019,20.0263,0;-4.4019,13.0263,0;-3.4019,13.0263,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.5359,26.5263,0;-3.5359,26.5263,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.5359,23.5263,0;-2.5359,23.5263,0;-3.4019,19.0263,0;-4.4019,19.0263,0;-4.4019,14.0263,0;-3.4019,14.0263,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.5359,25.5263,0;-3.5359,25.5263,0;-3.5359,24.5263,0;-2.5359,24.5263,0;-3.4019,18.0263,0;-4.4019,18.0263,0;-4.4019,15.0263,0;-3.4019,15.0263,0;-3.4019,17.0263,0;-4.4019,17.0263,0;-4.4019,16.0263,0;-3.4019,16.0263,0;-11.4462,6.0933,0;-11.9462,6.9593,0;-11.0801,7.4593,0;-10.5801,6.5933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-12.9952,5.7763,0;
Duplicates	ChEBI192319_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p7.sdf